Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7034538
Preview
| Coordinates | 7034538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H38 Cl2 Cu2 N8 O10 |
|---|---|
| Calculated formula | C36 H38 Cl2 Cu2 N8 O10 |
| SMILES | c1cccc2[n]1[Cu]134[N](C2)(Cc2[n]1ccn2C)Cc1ccccc1[O]3[Cu]123[N](Cc5cccc[n]15)(Cc1[n]2ccn1C)Cc1ccccc1[O]43.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Synthesis and characterization of copper(ii) complexes with multidentate ligands as catalysts for the direct hydroxylation of benzene to phenol. |
| Authors of publication | Wu, Li; Zhong, Wei; Xu, Beibei; Wei, Zhenhong; Liu, Xiaoming |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 17 |
| Pages of publication | 8013 - 8020 |
| a | 12.006 ± 0.005 Å |
| b | 9.927 ± 0.004 Å |
| c | 17.447 ± 0.006 Å |
| α | 90° |
| β | 116.68 ± 0.02° |
| γ | 90° |
| Cell volume | 1858 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1174 |
| Residual factor for significantly intense reflections | 0.1071 |
| Weighted residual factors for significantly intense reflections | 0.2503 |
| Weighted residual factors for all reflections included in the refinement | 0.2563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7034538.cif |
| 180051 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/45. |
7034538.cif |
| 138737 | 2015-06-07 | cif/ Updating files of 7034537, 7034538 Original log message: Adding full bibliography for 7034537--7034538.cif. |
7034538.cif |
| 134309 | 2015-03-24 | cif/ Adding structures of 7034537, 7034538 via cif-deposit CGI script. |
7034538.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.